1H,2H,3H,4H-thieno[3,2-d]pyrimidine-2,4-dione

• ChemBase ID: 66884
• Molecular Formular: C6H4N2O2S
• Molecular Mass: 168.17316
• Monoisotopic Mass: 167.99934838
• SMILES: c1(=O)[nH]c2c(c(=O)[nH]1)scc2
• Canonical SMILES: O=c1[nH]c(=O)c2c([nH]1)ccs2
• InChI: InChI=1S/C6H4N2O2S/c9-5-4-3(1-2-11-4)7-6(10)8-5/h1-2H,(H2,7,8,9,10)
• InChIKey: QAFVXBQPQCSSLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,2H,3H,4H-thieno[3,2-d]pyrimidine-2,4-dione
• IUPAC Traditional name: 1H,3H-thieno[3,2-d]pyrimidine-2,4-dione
• Synonyms: 1H-Thieno[3,2-d]pyrimidine-2,4-dione

Database IDs

• CAS Number: 16233-51-5
• MDL Number: MFCD09909655
• PubChem SID: 162032620
• PubChem CID: 7059273

CALCULATED PROPERTIES

• Acid pKa: 9.156372
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3097343
• LogD (pH = 7.4): 1.3023748
• Log P: 1.309829
• Molar Refractivity: 40.666 cm^3
• Polarizability: 14.319985 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%